methyl 4,6-dibromo-3-hydroxypyridine-2-carboxylate

• ChemBase ID: 795921
• Molecular Formular: C7H5Br2NO3
• Molecular Mass: 310.9275
• Monoisotopic Mass: 308.86361703
• SMILES: n1c(c(c(cc1Br)Br)O)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Br)cc(c1O)Br
• InChI: InChI=1S/C7H5Br2NO3/c1-13-7(12)5-6(11)3(8)2-4(9)10-5/h2,11H,1H3
• InChIKey: WNFLHCVLPYFOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-dibromo-3-hydroxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 4,6-dibromo-3-hydroxypyridine-2-carboxylate
• Synonyms: 2-Pyridinecarboxylic acid, 4,6-dibromo-3-hydroxy-, methyl ester

Database IDs

• CAS Number: 321596-55-8

CALCULATED PROPERTIES

• Acid pKa: 7.320244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0280252
• LogD (pH = 7.4): 2.7059186
• Log P: 3.0343626
• Molar Refractivity: 53.6231 cm^3
• Polarizability: 20.76782 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%